Vasanthanathan Poongavanam

发表

Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors

Vasanthanathan Poongavanam, N. Haider, G. Ecker, 2012, Bioorganic & medicinal chemistry.

Discovery of piperidine-substituted thiazolo[5,4-d]pyrimidine derivatives as potent and orally bioavailable HIV-1 non-nucleoside reverse transcriptase inhibitors

E. De Clercq, Dongwei Kang, Boshi Huang, 2019, Communications Chemistry.

HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors: SAR and Lead Optimization Using CoMFA and CoMSIA Studies (1995-2016).

Vasanthanathan Poongavanam, V. Namasivayam, Murugesan Vanangamudi, 2017, Current medicinal chemistry.

Integrative approaches in HIV‐1 non‐nucleoside reverse transcriptase inhibitor design

Vasanthanathan Poongavanam, N. A. Murugan, J. Kihlberg, 2018 .

Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study

Jiye Shi, Weiliang Zhu, Zhijian Xu, 2019, ACS omega.

Binding free energy based structural dynamics analysis of HIV-1 RT RNase H-inhibitor complexes.

Jacob Kongsted, Jógvan Magnus Haugaard Olsen, Vasanthanathan Poongavanam, 2014, Integrative biology : quantitative biosciences from nano to macro.

Overview of Recent Strategic Advances in Medicinal Chemistry.

Peng Zhan, Yuning Song, Dongwei Kang, 2019, Journal of medicinal chemistry.

Binding affinity models for Falcipain inhibition based on the Linear Interaction Energy method.

Jacob Kongsted, Vasanthanathan Poongavanam, Vasanthanathan Poongavanam, 2016, Journal of molecular graphics & modelling.

Solution conformations explain the chameleonic behaviour of macrocyclic drugs.

Vasanthanathan Poongavanam, J. Kihlberg, M. Erdélyi, 2020, Chemistry.

Virtual Screening Models for Prediction of HIV-1 RT Associated RNase H Inhibition

Vasanthanathan Poongavanam, J. Kongsted, 2013, PloS one.

Recent developments in the medicinal chemistry of single boron atom-containing compounds

Dongwei Kang, P. Zhan, Xinyong Liu, 2021, Acta pharmaceutica Sinica. B.

Dual mechanism of HIV-1 integrase and RNase H inhibition by diketo derivatives – a computational study

Vasanthanathan Poongavanam, J. Kongsted, N. Moorthy, 2014 .

A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method.

Vasanthanathan Poongavanam, J. Kongsted, P. Reinholdt, 2015, Journal of molecular graphics & modelling.

Mining Natural Products for Macrocycles to Drug Difficult Targets

Vasanthanathan Poongavanam, J. Kihlberg, S. Geschwindner, 2020, Journal of medicinal chemistry.

Identification of C5-NH2 Modified Oseltamivir Derivatives as Novel Influenza Neuraminidase Inhibitors with Highly Improved Antiviral Activities and Favorable Druggability.

Dongwei Kang, P. Zhan, Xinyong Liu, 2021, Journal of medicinal chemistry.

Inhibitor Ranking through QM Based Chelation Calculations for Virtual Screening of HIV-1 RNase H Inhibition

Vasanthanathan Poongavanam, J. Kongsted, Casper Steinmann, 2014, PloS one.

PROTAC cell permeability and oral bioavailability: a journey into uncharted territory.

Vasanthanathan Poongavanam, J. Kihlberg, 2021, Future medicinal chemistry.

Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space.

Vasanthanathan Poongavanam, J. Kihlberg, G. Caron, 2021, ACS medicinal chemistry letters.

Drug Syntheses Beyond the Rule of 5.

Vasanthanathan Poongavanam, J. Kihlberg, M. Tyagi, 2020, Chemistry.

Design, synthesis and biological evaluation of tacrine-1,2,3-triazole derivatives as potent cholinesterase inhibitors.

Dongwei Kang, Boshi Huang, Huiqing Liu, 2018, MedChemComm.

Linker-Dependent Folding Rationalizes PROTAC Cell Permeability

Vasanthanathan Poongavanam, J. Kihlberg, M. Erdélyi, 2022, Journal of medicinal chemistry.

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5.

Vasanthanathan Poongavanam, J. Kihlberg, G. Caron, 2018, Journal of medicinal chemistry.

In Silico Approaches for Drug Discovery and Development

Vasanthanathan Poongavanam, S. Kannan, T. Joseph, 2017 .

Simulation Reveals the Chameleonic Behavior of Macrocycles

Vasanthanathan Poongavanam, R. Lindh, J. Kihlberg, 2022, J. Chem. Inf. Model..

Synthesis, biological evaluation and molecular modelling studies of 4-anilinoquinazoline derivatives as protein kinase inhibitors.

L. Meijer, Vasanthanathan Poongavanam, J. Kongsted, 2014, Bioorganic & medicinal chemistry.

Toward the Design of Molecular Chameleons: Flexible Shielding of an Amide Bond Enhances Macrocycle Cell Permeability.

Vasanthanathan Poongavanam, J. Kihlberg, M. Tyagi, 2018, Organic letters.

Viral M2 ion channel protein: a promising target for anti-influenza drug discovery.

Vasanthanathan Poongavanam, N. Moorthy, V. Pratheepa, 2014, Mini reviews in medicinal chemistry.

Design, synthesis, and biologic evaluation of novel galloyl derivatives as HIV‐1 RNase H inhibitors

Peng Zhan, Jacob Kongsted, Luis Menéndez-Arias, 2019, Chemical biology & drug design.

Search, Identification, and Design of Effective Antiviral Drugs Against Pandemic Human Coronaviruses.

Dongwei Kang, P. Zhan, Xinyong Liu, 2021, Advances in experimental medicine and biology.

Molecular design opportunities presented by solvent‐exposed regions of target proteins

Peng Zhan, Erik De Clercq, Yuning Song, 2019, Medicinal research reviews.

Structure-Based Optimization of N-Substituted Oseltamivir Derivatives as Potent Anti-Influenza A Virus Agents with Significantly Improved Potency against Oseltamivir-Resistant N1-H274Y Variant.

Peng Zhan, Xiao Ding, Ye Tian, 2018, Journal of medicinal chemistry.

Enhancing preclinical drug discovery with artificial intelligence.

Vasanthanathan Poongavanam, J. Kihlberg, J. Cross, 2021, Drug discovery today.

Targeting VEGF with LNA-stabilized G-rich oligonucleotide for efficient breast cancer inhibition.

Jagat R Kanwar, Janez Plavec, Michael Petersen, 2015, Chemical communications.

Computational Investigation of Locked Nucleic Acid (LNA) Nucleotides in the Active Sites of DNA Polymerases by Molecular Docking Simulations

Vasanthanathan Poongavanam, R. Veedu, Torben Højland, 2014, PloS one.

Computational Modeling Explains the Multi Sterol Ligand Specificity of the N-Terminal Domain of Niemann–Pick C1-Like 1 Protein

Vasanthanathan Poongavanam, J. Kongsted, D. Wüstner, 2019, ACS omega.

Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein.

Vasanthanathan Poongavanam, J. Kongsted, D. Wüstner, 2020, Biochimica et biophysica acta. Biomembranes.

Computational Analysis of Sterol Ligand Specificity of the Niemann Pick C2 Protein.

Vasanthanathan Poongavanam, J. Kongsted, D. Wüstner, 2016, Biochemistry.

Development of an Efficient G‐Quadruplex‐Stabilised Thrombin‐Binding Aptamer Containing a Three‐Carbon Spacer Molecule

Vasanthanathan Poongavanam, N. A. Murugan, P. T. Jørgensen, 2017, Chembiochem : a European journal of chemical biology.

Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies.

Vasanthanathan Poongavanam, J. Kongsted, R. Di Santo, 2018, MedChemComm.

Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1

Vasanthanathan Poongavanam, Jie Yang, B. Simon, 2020, ACS omega.

Optimization of N-Substituted Oseltamivir Derivatives as Potent Inhibitors of Group-1 and -2 Influenza A Neuraminidases, Including a Drug-Resistant Variant.

Peng Zhan, Xiao Ding, Ye Tian, 2018, Journal of medicinal chemistry.

Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?

Stanislaw Wlodek, Paul C. D. Hawkins, Giulia Caron, 2018, ACS omega.

Macrocycles in Drug Discovery—Learning from the Past for the Future

Vasanthanathan Poongavanam, J. Kihlberg, Diego García Jiménez, 2023, Journal of medicinal chemistry.

Classification of carcinogenic and mutagenic properties using machine learning method

Surendra Kumar, N. S. Hari Narayana Moorthy, Vasanthanathan Poongavanam, 2017 .

Solution Conformations Shed Light on PROTAC Cell Permeability

Vasanthanathan Poongavanam, J. Kihlberg, M. Erdélyi, 2020, ACS medicinal chemistry letters.

Opportunities and guidelines for discovery of orally absorbed drugs in beyond rule of 5 space.

Bradley C Doak, Jan Kihlberg, Vasanthanathan Poongavanam, 2018, Current opinion in chemical biology.

Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies

Vasanthanathan Poongavanam, J. Kihlberg, Stefan Schiesser, 2021, ACS medicinal chemistry letters.

Going Viral: An Investigation into the Chameleonic Behaviour of Antiviral Compounds

Vasanthanathan Poongavanam, J. Kihlberg, M. Erdélyi, 2022, Chemistry.

Solubility prediction in the bRo5 chemical space: where are we right now?

Vasanthanathan Poongavanam, J. Kihlberg, G. Caron, 2020, ADMET & DMPK.

Predictive Modeling of PROTAC Cell Permeability with Machine Learning

Vasanthanathan Poongavanam, J. Kihlberg, A. Göller, 2023, ACS omega.

Predicting the Permeability of Macrocycles from Conformational Sampling - Limitations of Molecular Flexibility.

Giulia Caron, Giuseppe Ermondi, Vasanthanathan Poongavanam, 2020, Journal of pharmaceutical sciences.

Recent Advancements in Computing Reliable Binding Free Energies in Drug Discovery Projects

U. Deva Priyakumar, N. Arul Murugan, Vasanthanathan Poongavanam, 2019, Challenges and Advances in Computational Chemistry and Physics.

Targeting hepatitis B virus cccDNA levels: recent progress in seeking small molecule drug candidates.

Shuo Wang, P. Zhan, Xinyong Liu, 2023, Drug discovery today.

Development of an Efficient G‐Quadruplex‐Stabilised Thrombin‐Binding Aptamer Containing a Three‐Carbon Spacer Molecule

Vasanthanathan Poongavanam, R. Veedu, N. Arul Murugan, 2017, Chembiochem : a European journal of chemical biology.

Molecular chameleons in drug discovery

Vasanthanathan Poongavanam, J. Kihlberg, M. Erdélyi, 2023, Nature reviews. Chemistry.